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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 2-amino-3-hydroxybutanoic acid, 80-68-2, 7004-04-8, Dl-2-amino-3-hydroxybutanoic acid, H-dl-allo-thr-oh, 144-98-9

Molecular Formula

C₄H₉NO₃

Molecular Weight

119.12 g/mol

InChI Key

AYFVYJQAPQTCCC-UHFFFAOYSA-N

FDA UNII

760PJT2SS0

1 2D Structure

Dl-Threonine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-3-hydroxybutanoic acid

2.1.2 InChI

InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)

2.1.3 InChI Key

AYFVYJQAPQTCCC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C(C(=O)O)N)O

2.2 Other Identifiers

2.2.1 UNII

760PJT2SS0

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2-amino-3-hydroxybutanoic Acid

2. 80-68-2

3. 7004-04-8

4. Dl-2-amino-3-hydroxybutanoic Acid

5. H-dl-allo-thr-oh

6. 144-98-9

7. H-dl-thr-oh

8. Dl-allothreonine

9. 2-amino-3-hydroxy-butanoic Acid

10. Dl-allo-threonine

11. Allothreonine, D-

12. 760pjt2ss0

13. Chebi:38263

14. Butanoic Acid, 2-amino-3-hydroxy-

15. Wln: Qy1&yzvq -l

16. Threonine #

17. Allothreonine, L-

18. Butanoic Acid, [r-(r*,s*)]-

19. Allothreonine, Dl-

20. 29nap6417f

21. Theronine

22. Laevo-threonine

23. Nsc46701

24. Mfcd00004526

25. Mfcd00063722

26. Mfcd00064268

27. Mfcd00064269

28. Nsc-41828

29. Nsc-46702

30. Nsc-206267

31. Nsc-206283

32. Nsc-206292

33. Ncgc00164520-01

34. Ncgc00164520-02

35. Einecs 205-645-3

36. Threonine,(l)

37. Schembl1479

38. Unii-760pjt2ss0

39. 2-amino-3-hydroxybutanoicacid

40. Chembl30037

41. Unii-29nap6417f

42. Dtxsid301015364

43. Amy25310

44. Bcp16820

45. Nsc16589

46. Nsc41828

47. Nsc46702

48. Bbl011585

49. Mfcd00066665

50. Nsc 41828

51. Nsc206267

52. Nsc206283

53. Nsc206292

54. Stl163323

55. Akos000118925

56. Akos016042347

57. Butyric Acid, Alpha-amino-beta-hydroxy-

58. As-14237

59. Dl-threonine (contains Dl-allothreonine)

60. Sy018620

61. Sy020053

62. Sy024226

63. Sy026984

64. L-threonine 2-amino-3-hydroxybutyric Acid

65. Db-047492

66. Db-054434

67. A0214

68. Cs-0154977

69. Ft-0601219

70. Ft-0604667

71. Ft-0604670

72. Ft-0624367

73. Ft-0625423

74. Ft-0625521

75. Ft-0675201

76. T0229

77. T3105

78. Thr

79. A20656

80. (2r,s),(3s,r)-2-amino-3-hydroxybutyric Acid

81. 066a665

82. 2-amino-3-hydroxybutanoic Acid (h-dl-xithr-oh)

83. A808305

84. Sr-01000944947

85. J-008036

86. Sr-01000944947-1

87. Butyric Acid, .alpha.-amino-.beta.-hydroxy-

88. F3ab6ce6-3cf9-4c81-a7d7-7c21f24fdc0e

89. Q27117433

90. Q60662943

91. Z57127549

92. F2191-0228

93. 4-chloro-8-(trifluoromethyl)quinoline-3-carboxylicethylester

94. (s)-threonine;l-alpha-amino-beta-hydroxybutyric Acid;l-threonin;threonin

95. 36676-50-3

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₄H₉NO₃
Molecular Weight	119.12 g/mol
XLogP3	-2.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	119.058243149 g/mol
Monoisotopic Mass	119.058243149 g/mol
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	93.3
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1